(E)-3-(3-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
Formula:C19H18NO3BrS
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
(E)-3-(3-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one |
| MolecularFormula | C19H18NO3BrS |
| Smiles | O=C(/C=C/c1cccc(Br)c1)c(cc1)ccc1S(N1CCCC1)(=O)=O |
| InChI | InChI=1S/C19H18BrNO3S/c20-17-5-3-4-15(14-17)6-11-19(22)16-7-9-18(10-8-16)25(23,24)21-12-1-2-13-21/h3-11,14H,1-2,12-13H2 |
| InChIK | NYUOTFMGXZWFTB-UHFFFAOYSA-N |
| TotalMolweight | 420.326 |
| Molweight | 420.326 |
| MonoisotopicMass | 419.019075 |
| CLogP | 3.8938 |
| CLogS | -4.499 |
| H Acceptors | 4 |
| TotalSurfaceArea | 276.32 |
| Relative PSA | 0.16347 |
| PolarSurfaceArea | 62.83 |
| Druglikeness | 0.62892 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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